GENERAL INFO

Title: 000248802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1030.31965773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0737 1.3695 0.4745 8.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3558 -123.5831 -134.0455 2.0012 -7.2144 -4.1899

JOB |

Energies

Energy Value Units
SCF Done: -1030.31971183 Eh
Zero-point correction 0.307914 Eh
Thermal correction to Energy 0.328355 Eh
Thermal correction to Enthalpy 0.329299 Eh
Thermal correction to Gibbs Free Energy 0.256101 Eh
Sum of electronic and zero-point Energies -1030.011798 Eh
Sum of electronic and thermal Energies -1029.991357 Eh
Sum of electronic and thermal Enthalpies -1029.990413 Eh
Sum of electronic and thermal Free Energies -1030.063611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0065 -1.5515 -0.8836 8.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2693 -122.7301 -135.3424 -7.2536 6.2148 -0.5676

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